Molecule Type | heteromolecule |
Residue Name (RNME) | O6M0 |
Formula | C32H60O18 |
IUPAC InChI Key | IUQHJATZRIOTMA-OWOJBTEDSA-N |
IUPAC InChI | InChI=1S/C32H60O18/c33-3-4-37-5-6-38-7-8-39-9-10-40-11-12-41-13-14-42-15-16-43-17-18-44-19-20-45-21-22-46-23-24-47-25-26-48-27-28-49-29-30-50-32(36)2-1-31(34)35/h1-2,33H,3-30H2,(H,34,35)/b2-1+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)/C=C/C(=O)O |
Number of atoms | 110 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 545321 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 0:03:06 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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